C $_{60}$在C $_{60}$ -立方烷晶体中的旋转动力学和聚合：分子动力学研究
Rotational dynamics and polymerization of C$_{60}$ in C$_{60}$-cubane crystals: A molecular dynamics study
摘要：
我们报道了经典和紧束缚分子动力学模拟的C $_{60}$富勒烯和立方烷分子晶体，以研究分子间动力学和聚合过程。我们的研究结果表明，在200 K和400 K，立方烷分子基本上保持固定，只呈现热振动，而C $_{60}$富勒烯显示旋转运动。富勒烯在短时间（$\lesssim$ 1 ps）进行“自由”旋转运动，在中间时间进行小幅度受阻旋转运动（振动），并且在长时间（$\gtrsim$ 10 ps）进行旋转扩散动力学。这些动态的机制。当温度升高时，观察到立方烷和富勒烯之间的无规共聚，导致形成无序结构。径向分布函数和电子态密度的变化表明非晶相和晶相共存。讨论了立方烷和富勒烯在共聚过程中的不同构象相。
英文摘要：
We report classical and tight-binding molecular dynamics simulations of the C$_{60}$ fullerene and cubane molecular crystal in order to investigate intermolecular dynamics and polymerization processes. Our results show that, for 200 K and 400 K, cubane molecules remain basically fixed, presenting only thermal vibrations, while C$_{60}$ fullerenes show rotational motions. Fullerenes perform "free" rotational motions at short times ($\lesssim$ 1 ps), small amplitude hindered rotational motions (librations) at intermediate times, and rotational diffusive dynamics at long times ($\gtrsim$ 10 ps). The mechanisms underlying these dynamics are presented. Random copolymerization among cubanes and fullerenes were observed when temperature is increased, leading to the formation of a disordered structure. Changes in the radial distribution function and electronic density of states indicate the coexistence of amorphous and crystalline phases. The different conformational phases that cubanes and fullerenes undergo during the copolymerization process are discussed.
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